2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone

C11H16F3N5O2S — CID 78761297

IUPAC2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CSc2nnc(C(F)(F)F)n2N)CC(C)O1
InChIInChI=1S/C11H16F3N5O2S/c1-6-3-18(4-7(2)21-6)8(20)5-22-10-17-16-9(19(10)15)11(12,13)14/h6-7H,3-5,15H2,1-2H3
InChIKeyYWPQGMNTSRITLR-UHFFFAOYSA-N
MW339.34 g/mol
LogP0.74
Rot. Bonds3

About 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone

2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone (PubChem CID 78761297) has the molecular formula C11H16F3N5O2S and a molecular weight of 339.34 g/mol. Its IUPAC name is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
PubChem CID78761297
Molecular FormulaC11H16F3N5O2S
Molecular Weight339.34 g/mol
Exact Mass339.10
IUPAC Name2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CSc2nnc(C(F)(F)F)n2N)CC(C)O1
InChIInChI=1S/C11H16F3N5O2S/c1-6-3-18(4-7(2)21-6)8(20)5-22-10-17-16-9(19(10)15)11(12,13)14/h6-7H,3-5,15H2,1-2H3
InChIKeyYWPQGMNTSRITLR-UHFFFAOYSA-N
XLogP0.74
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The IUPAC name of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone (CID 78761297) is 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The canonical SMILES for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone is CC1CN(C(=O)CSc2nnc(C(F)(F)F)n2N)CC(C)O1.
What is the InChIKey of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
The InChIKey is YWPQGMNTSRITLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O2S/c1-6-3-18(4-7(2)21-6)8(20)5-22-10-17-16-9(19(10)15)11(12,13)14/h6-7H,3-5,15H2,1-2H3.
What are the key properties of 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone?
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone has a molecular weight of 339.34 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)ethanone is sourced from PubChem (CID 78761297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).